benzene+OH+CF3+ C7H5F3O

P3c_16769b963f · SMILES Oc1ccccc1C(F)(F)F · InChIKey ZOQOPXVJANRGJZ-UHFFFAOYSA-N

Cheap level done

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

42 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	48.3	72.8	+24.5
2	99.6	112.3	+12.7
3	176.7	183.2	+6.6
4	184.0	196.1	+12.1
5	307.6	312.1	+4.5
6	310.8	321.1	+10.3
7	340.5	346.9	+6.4
8	439.2	447.9	+8.7
9	451.3	462.3	+11.0
10	474.5	484.8	+10.3
11	545.5	547.0	+1.5
12	557.8	567.4	+9.6
13	578.0	585.1	+7.1
14	607.5	620.4	+12.9
15	616.9	649.0	+32.0
16	732.1	748.3	+16.2
17	758.1	764.6	+6.5
18	791.8	802.0	+10.2
19	847.4	852.8	+5.4
20	885.4	899.0	+13.6
21	986.9	1007.9	+21.0
22	1013.0	1025.4	+12.3
23	1018.3	1031.7	+13.4
24	1058.4	1069.2	+10.8
25	1134.8	1145.6	+10.9
26	1154.8	1164.7	+9.9
27	1207.4	1209.0	+1.6
28	1233.6	1260.8	+27.2
29	1244.7	1267.6	+22.9
30	1290.5	1313.7	+23.2
31	1342.8	1348.3	+5.4
32	1406.0	1413.3	+7.3
33	1420.1	1422.6	+2.5
34	1486.3	1517.1	+30.8
35	1510.5	1532.4	+21.9
36	1561.3	1577.9	+16.6
37	1667.2	1698.7	+31.5
38	3208.8	3248.7	+39.9
39	3229.8	3267.2	+37.4
40	3241.1	3279.3	+38.2
41	3249.6	3288.8	+39.2
42	3647.1	3680.4	+33.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

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Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-10 03:40:10 → 2026-10-10 04:33:15, 3185 s, peak 2.63 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest